(3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H30N4O3 — CID 92592379

About (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92592379) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 92592379
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2cc(C(C)C)no2)C1
• InChI: InChI=1S/C26H30N4O3/c1-4-28-25(32)26(16-19-6-5-7-21(14-19)20-8-11-27-12-9-20)10-13-30(17-26)24(31)23-15-22(18(2)3)29-33-23/h5-9,11-12,14-15,18H,4,10,13,16-17H2,1-3H3,(H,28,32)/t26-/m1/s1
• InChIKey: XWCCPFSWRMGBSI-AREMUKBSSA-N
• XLogP: 4.07
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92592379) is (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2cc(C(C)C)no2)C1.

What is the InChIKey of (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is XWCCPFSWRMGBSI-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-4-28-25(32)26(16-19-6-5-7-21(14-19)20-8-11-27-12-9-20)10-13-30(17-26)24(31)23-15-22(18(2)3)29-33-23/h5-9,11-12,14-15,18H,4,10,13,16-17H2,1-3H3,(H,28,32)/t26-/m1/s1.

What are the key properties of (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

(3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92592379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).